摘要
采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和B掺杂的空位石墨烯吸附Na原子的电荷密度、吸附能、态密度、储存量以及电极电压.结果表明,两种石墨烯中,Na原子的最佳吸附位置都是H位.B掺杂的空位石墨烯对Na原子的吸附能是-2.08 eV,比本征石墨烯对Na原子的吸附能(-0.71eV)低很多.B掺杂的空位石墨烯中Na原子与B原子发生轨道杂化,本征石墨烯中没有杂化现象.B掺杂的空位石墨烯能够吸附12个Na原子,较本征石墨烯多.因此,B掺杂的空位石墨烯更适合储钠.
By using the first-principles pseudo-potential plane-wave method based on the density function theory,the charge densities,adsorption energies,densities of states and storage capacities of Na atoms on pristine graphene and B-doped vacancy graphene are investigated.The results indicate that the most stable sites are H site in the two graphenes.The adsorption energy of Na atom on B-doped vacancy graphene is-2.08eV,which is lower than that of Na atom on the pristine graphene.The orbital hybridizations can be observed in the B-doped vacancy graphene,while there is no orbital hybridization in the pristine graphene.The B-doped vacancy graphene can adsorb up to twelve Na atoms,which is more than that of Na atom on the pristine graphene.This work demonstrates that B-doped vacancy graphene is more suitable for storing sodium.
作者
姚利花
YAO Li-Hua(School of Mechatronical Engineering, Shanxi Datong University, Datong 037003, China)
出处
《原子与分子物理学报》
CAS
北大核心
2018年第6期953-957,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金(11604237)
大同市科技项目(2016141
2017159
2018149)
山西大同大学科学研究项目(2017K5)
关键词
钠吸附
掺杂
空位
石墨烯
第一性原理
Sodium adsorption
Doping
Vacancy
Graphene
First-principle study
作者简介
姚利花(1987-),女,山西朔州人,主要研究方向是计算材料物理.E-mail:yaolihua2007@126.com.